3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 76 0 1 0 0 0 0 0999 V2000
4.8854 -0.7975 -0.0826 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4466 1.0197 1.9010 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8050 0.9577 1.0154 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4906 1.7803 -1.9562 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1596 -0.9011 -2.9706 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0118 2.7861 -0.8199 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8425 -2.8171 1.6401 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6145 -3.4577 -0.6814 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8682 -1.6357 -1.1186 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9987 -1.4368 2.1554 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8939 2.7823 0.1760 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0212 0.4757 -3.6115 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2969 1.0075 -1.8172 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6638 -0.4728 -1.7052 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3301 -0.8650 0.3639 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5566 1.4909 -0.5721 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4406 -1.3031 -1.2997 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7109 -0.2041 1.6188 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4143 0.5431 -0.2076 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6919 -0.2704 0.4441 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2404 0.1065 1.4584 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6691 0.8119 1.3132 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2826 -2.3850 0.4125 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7919 -2.7680 -1.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8505 -0.5993 -0.2386 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4740 0.6781 1.1618 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7168 -0.8149 1.8831 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1596 1.3137 0.8854 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0740 -0.5291 1.7349 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5168 1.5995 0.7371 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7815 1.6014 1.5333 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9922 0.1769 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9573 1.2713 0.8583 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2414 -0.1227 -0.7096 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5204 -1.3458 -2.4723 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9099 0.7153 -1.5314 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5056 -2.6455 2.7299 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0847 3.8865 1.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1982 0.3672 -2.2059 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7059 1.1963 -2.7213 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4726 -0.5987 -0.9754 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8504 -0.5063 -0.5557 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2474 1.5952 0.2728 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6656 -1.2644 -2.0773 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8371 -0.8181 2.5212 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6567 0.5748 -1.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2455 -2.7334 0.3686 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8277 -2.8520 -0.4112 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1999 -3.2341 -1.9616 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5139 -2.8668 -0.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3464 -1.7360 2.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5738 2.0372 0.5383 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0448 1.6236 -1.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4356 -0.8322 -3.6161 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7492 2.4472 2.2108 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3801 2.7123 -1.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8437 1.8785 1.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7832 -3.7874 1.6565 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8619 -4.3854 -0.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6309 -1.1246 -0.5428 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6079 -2.2689 -3.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1982 -0.6004 -2.8993 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4871 -0.9911 -2.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5168 1.7125 -1.7157 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9308 -3.2319 2.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9462 -2.4559 3.6523 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3767 -3.2490 3.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3897 4.7515 0.4632 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8730 3.6668 1.7854 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1516 4.1289 1.5767 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9799 1.0675 -1.8959 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5238 -0.6516 -1.9729 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8762 0.2643 -4.0239 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 19 1 0 0 0 0
2 18 1 0 0 0 0
2 22 1 0 0 0 0
3 19 1 0 0 0 0
3 26 1 0 0 0 0
4 13 1 0 0 0 0
4 53 1 0 0 0 0
5 14 1 0 0 0 0
5 54 1 0 0 0 0
6 16 1 0 0 0 0
6 56 1 0 0 0 0
7 23 1 0 0 0 0
7 58 1 0 0 0 0
8 24 1 0 0 0 0
8 59 1 0 0 0 0
9 25 1 0 0 0 0
9 35 1 0 0 0 0
10 29 1 0 0 0 0
10 37 1 0 0 0 0
11 30 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 73 1 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
13 40 1 0 0 0 0
14 17 1 0 0 0 0
14 41 1 0 0 0 0
15 18 1 0 0 0 0
15 20 1 0 0 0 0
15 23 1 0 0 0 0
15 42 1 0 0 0 0
16 19 1 0 0 0 0
16 43 1 0 0 0 0
17 24 1 0 0 0 0
17 44 1 0 0 0 0
18 21 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
20 22 2 0 0 0 0
20 25 1 0 0 0 0
21 27 2 0 0 0 0
21 28 1 0 0 0 0
22 31 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
25 32 2 0 0 0 0
26 29 2 0 0 0 0
26 30 1 0 0 0 0
27 29 1 0 0 0 0
27 51 1 0 0 0 0
28 30 2 0 0 0 0
28 52 1 0 0 0 0
31 33 2 0 0 0 0
31 55 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
33 57 1 0 0 0 0
34 36 2 0 0 0 0
34 60 1 0 0 0 0
35 61 1 0 0 0 0
35 62 1 0 0 0 0
35 63 1 0 0 0 0
36 39 1 0 0 0 0
36 64 1 0 0 0 0
37 65 1 0 0 0 0
37 66 1 0 0 0 0
37 67 1 0 0 0 0
38 68 1 0 0 0 0
38 69 1 0 0 0 0
38 70 1 0 0 0 0
39 71 1 0 0 0 0
39 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(2S,3R)-3-(hydroxymethyl)-5-[(E)-3-hydroxyprop-1-enyl]-4-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenoxy]oxane-3,4,5-triol
4.2 InChl
InChI=1S/C27H34O12/c1-34-17-9-14(10-18(35-2)26(17)39-27-23(33)22(32)21(31)19(12-30)38-27)24-15(11-29)20-16(37-24)7-6-13(5-4-8-28)25(20)36-3/h4-7,9-10,15,19,21-24,27-33H,8,11-12H2,1-3H3/b5-4+/t15-,19+,21+,22-,23+,24+,27-/m0/s1
4.3 InChlKey
BYBCLBHYKXXHFD-YONGWHKDSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)[C@@H]3[C@H](C4=C(O3)C=CC(=C4OC)/C=C/CO)CO
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
